PubChemLite - Ns00117322 (C28H30O10)

Structural Information

Molecular Formula

SMILES

CC12CCC3(C(C=CC(=O)C3(C1(CC4=C(O2)C=C(OC4=O)C5=CC6=C(C(=C5)OC)OCO6)O)C)(C)CO)O

InChI

InChI=1S/C28H30O10/c1-24(13-29)6-5-21(30)26(3)27(24,32)8-7-25(2)28(26,33)12-16-18(38-25)11-17(37-23(16)31)15-9-19(34-4)22-20(10-15)35-14-36-22/h5-6,9-11,29,32-33H,7-8,12-14H2,1-4H3

InChIKey

DNMPMGBSBIYLIH-UHFFFAOYSA-N

Compound name

1,7-dihydroxy-6-(hydroxymethyl)-14-(7-methoxy-1,3-benzodioxol-5-yl)-2,6,10-trimethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	527.19118	210.9
[M+Na]+	549.17312	221.5
[M+NH4]+	544.21772	222.2
[M+K]+	565.14706	211.3
[M-H]-	525.17662	217.4
[M+Na-2H]-	547.15857	214.9
[M]+	526.18335	215.0
[M]-	526.18445	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.19118

210.9

[M+Na]+

549.17312

221.5

[M+NH4]+

544.21772

222.2

[M+K]+

565.14706

211.3

[M-H]-

525.17662

217.4

[M+Na-2H]-

547.15857

214.9

[M]+

526.18335

215.0

[M]-

526.18445

215.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ns00117322

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe